CAS 22951-96-8|3-Thien-2-yl-L-alanine|(2S)-2-amino-3-(thiophen-2-yl)propanoic acid|@β(2-thienyl)alanine|β(2-thienyl)alanine|β-(2-THIENYL)-L-ALANINE|(S)-2-氨基-3-(2-噻吩基)丙酸|(S)-α-Amino-2-...

General Information

Structure

Molecular Formula

C₇H₉NO₂S

Molecular Mass

171.21686

Exact Mass

171.03539953

Charge

InChI

InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

InChIKey

WTOFYLAWDLQMBZ-LURJTMIESA-N

Canonic Smiles

OC(=O)[C@H](Cc1cccs1)N

Isomeric Smiles

N[C@@H](Cc1cccs1)C(=O)O

Calculated Properties

JChem

Acid pKa

2.6036458

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2710459

LogD (pH = 7.4)

-1.2759845

Log P

-1.2708825

Molar Refractivity

42.1166

Polarizability

16.592852

Polar Surface Area

63.32

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.84

LOG S

-2.03

Solubility (Water)

1.61e+00 g/l

Data Source

Names and Identifiers

Synonyms

3-Thien-2-yl-L-alanineβ-(2-THIENYL)-L-ALANINE(S)-2-氨基-3-(2-噻吩基)丙酸(S)-α-Amino-2-thiophenepropionic acid(S)-2-Amino-3-(2-thienyl)propionic acid(S)-α-氨基-2-噻吩丙酸3-(2-噻吩基)-L-丙氨酸3-(2-Thienyl)-L-alanineBeta(2-Thienyl)Alanine(2S)-2-amino-3-(thiophen-2-yl)propanoic acid(S)-2-Amino-3-(thiophen-2-yl)propanoic acid

IUPAC name

(2S)-2-amino-3-(thiophen-2-yl)propanoic acid

IUPAC Traditional name

@β(2-thienyl)alanine β(2-thienyl)alanine

Names and Identifiers

Registration numbers

MDL Number

MFCD00064335

CAS Number

22951-96-8

Beilstein Number

82872